[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride

C22H24Cl2N4O — CID 119417240

IUPAC[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C22H23ClN4O.ClH/c23-19-9-7-18(8-10-19)21-20(22(28)26-13-4-11-24-12-14-26)16-27(25-21)15-17-5-2-1-3-6-17;/h1-3,5-10,16,24H,4,11-15H2;1H
InChIKeyIJPVOQRXZKRTAC-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.11
Rot. Bonds4

About [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride

[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride (PubChem CID 119417240) has the molecular formula C22H24Cl2N4O and a molecular weight of 431.37 g/mol. Its IUPAC name is [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
PubChem CID119417240
Molecular FormulaC22H24Cl2N4O
Molecular Weight431.37 g/mol
Exact Mass430.13
IUPAC Name[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride
SMILESCl.O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCNCC1
InChIInChI=1S/C22H23ClN4O.ClH/c23-19-9-7-18(8-10-19)21-20(22(28)26-13-4-11-24-12-14-26)16-27(25-21)15-17-5-2-1-3-6-17;/h1-3,5-10,16,24H,4,11-15H2;1H
InChIKeyIJPVOQRXZKRTAC-UHFFFAOYSA-N
XLogP4.11
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119400241
[1-benzyl-3-(3-methoxyphenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone
CID 119416124
1-[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 134061676
(1-benzyl-3-phenylpyrazol-4-yl)-(3-methylpiperazin-1-yl)methanone
CID 119576322
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55493749
2-[4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]piperazin-1-yl]-N-ethylacetamide
CID 36521915
[4-[1-benzyl-3-(4-methylphenyl)pyrazole-4-carbonyl]piperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 55849958
[1-benzyl-3-(4-methylphenyl)pyrazol-4-yl]-(4-propylpiperazin-4-ium-1-yl)methanone
CID 8006130
4-[1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbonyl]morpholine-2-carboxamide
CID 60607152
4-[4-(1-benzyl-3-phenylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]benzonitrile
CID 55720784
(3-aminopiperidin-1-yl)-[1-benzyl-3-(4-methoxyphenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119377328
1,4-diazepan-1-yl-[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]methanone
CID 119415023

Frequently Asked Questions

What is the IUPAC name of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The IUPAC name of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride (CID 119417240) is [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride.
What is the SMILES notation for [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The canonical SMILES for [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride is Cl.O=C(c1cn(Cc2ccccc2)nc1-c1ccc(Cl)cc1)N1CCCNCC1.
What is the InChIKey of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
The InChIKey is IJPVOQRXZKRTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4O.ClH/c23-19-9-7-18(8-10-19)21-20(22(28)26-13-4-11-24-12-14-26)16-27(25-21)15-17-5-2-1-3-6-17;/h1-3,5-10,16,24H,4,11-15H2;1H.
What are the key properties of [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride?
[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride has a molecular weight of 431.37 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]-(1,4-diazepan-1-yl)methanone;hydrochloride is sourced from PubChem (CID 119417240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).